In Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation

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dc.authoridKhan, Rasel Ahmed/0000-0003-4911-4335
dc.authoridArman, Mohammad/0000-0003-2398-2580
dc.authoridHossain, Md. Rajib/0000-0003-2125-4889
dc.authoridCalina, Daniela/0000-0002-1523-9116
dc.authoridSharifi-Rad, Javad/0000-0002-7301-8151
dc.contributor.authorHossain, Rajib
dc.contributor.authorSarkar, Chandan
dc.contributor.authorHassan, Shardar Mohammad Hafiz
dc.contributor.authorKhan, Rasel Ahmed
dc.contributor.authorArman, Mohammad
dc.contributor.authorRay, Pranta
dc.contributor.authorIslam, Muhammad Torequl
dc.date.accessioned2024-10-26T18:11:37Z
dc.date.available2024-10-26T18:11:37Z
dc.date.issued2022
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractObjective To explore potential natural products against severe acute respiratory syndrome coronavirus (SARS-CoV-2) via the study of structural and non-structural proteins of human coronaviruses. Methods In this study, we performed an in-silico survey of 25 potential natural compounds acting against SARS-CoV-2. Molecular docking studies were carried out using compounds against 3-chymotrypsin-like protease (3CL(PRO)), papain-like protease (PLPRO), RNA-dependent RNA polymerase (RdRp), non-structural protein (nsp), human angiotensin converting enzyme 2 receptor (hACE2R), spike glycoprotein (S protein), abelson murine leukemia viral oncogene homolog 1 (ABL1), calcineurin-nuclear factor of activated T-cells (NFAT) and transmembrane protease serine 2. Results Among the screened compounds, amentoflavone showed the best binding affinity with the 3CL(PRO), RdRp, nsp13, nsp15, hACE2R. ABL1 and calcineurin-NFAT; berbamine with hACE2R and ABL1; cepharanthine with nsp10, nsp14, nsp16, S protein and ABL1; glucogallin with nsp15; and papyriflavonol A with PLPRO protein. Other good interacting compounds were juglanin, betulinic acid, betulonic acid, broussooflavan A, tomentin A, B and E, 7-methoxycryptopleurine, aloe emodin, quercetin, tanshinone I, tylophorine and furruginol, which also showed excellent binding affinity towards a number of target proteins. Most of these compounds showed better binding affinities towards the target proteins than the standard drugs used in this study. Conclusion Natural products or their derivatives may be one of the potential targets to fight against SARS-CoV-2.
dc.identifier.doi10.1007/s11655-021-3504-5
dc.identifier.endpage256
dc.identifier.issn1672-0415
dc.identifier.issn1993-0402
dc.identifier.issue3
dc.identifier.pmid34913151
dc.identifier.scopus2-s2.0-85121391727
dc.identifier.scopusqualityQ2
dc.identifier.startpage249
dc.identifier.urihttps://doi.org/10.1007/s11655-021-3504-5
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30760
dc.identifier.volume28
dc.identifier.wosWOS:000730511100003
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofChinese Journal of Integrative Medicine
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectSARS-CoV-2
dc.subjectnatural products-derived anti-SARS-CoV-2 candidates
dc.subjectstructural proteins
dc.subjectnonstructural proteins
dc.subjectmolecular docking
dc.titleIn Silico Screening of Natural Products as Potential Inhibitors of SARS-CoV-2 Using Molecular Docking Simulation
dc.typeArticle

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